ametoctradin_CONF588_gas

Title:	ametoctradin_CONF588_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423571
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF588_gas
N	-0.547605	-1.991892	0.986284
N	0.960252	-2.764672	-0.647172
N	-0.266611	-0.170932	2.343897
N	-1.744481	-2.306388	1.503834
N	-1.153097	-3.781279	-0.106265
C	0.808445	2.285842	0.199524
C	2.160205	1.595937	0.078487
C	0.670785	3.483859	-0.733040
C	2.330611	0.369617	0.983264
C	-0.632512	4.259654	-0.565695
C	1.412201	-0.779530	0.663977
C	-1.888419	3.456323	-0.883754
C	1.731065	-1.750720	-0.324666
C	-3.164504	4.285504	-0.807550
C	0.215606	-0.932676	1.342591
C	3.045398	-1.658464	-1.058267
C	-0.188178	-2.884518	0.008020
C	-4.414258	3.475871	-1.121001
C	3.245946	-2.718423	-2.127355
C	-2.046603	-3.384212	0.806057
H	0.662626	2.627703	1.233128
H	0.012726	1.566047	-0.009965
H	2.315644	1.301557	-0.963547
H	2.953828	2.312501	0.311122
H	1.512624	4.163033	-0.566915
H	0.759319	3.142498	-1.769822
H	2.207781	0.672339	2.028609
H	3.366678	0.031602	0.921853
H	-0.696841	4.645545	0.457805
H	-0.601894	5.141060	-1.213428
H	-1.978881	2.607884	-0.197997
H	-1.797475	3.021949	-1.885613
H	-3.090310	5.129576	-1.499740
H	-3.252420	4.724224	0.191162
H	3.856067	-1.720743	-0.324045
H	3.140817	-0.663540	-1.502439
H	-4.532641	2.643785	-0.424954
H	-5.314874	4.086794	-1.058278
H	-4.371666	3.055203	-2.126819
H	3.212117	-3.721558	-1.707872
H	4.214753	-2.580503	-2.607609
H	2.474586	-2.663798	-2.893138
H	-1.208772	-0.352732	2.649216
H	0.092620	0.755278	2.474911
H	-2.975499	-3.906647	0.978092

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	N4	1.341372
N1	C17	1.372213
N1	C15	1.353286
N2	C13	1.313873
N2	C17	1.327604
N3	H44	1.002036
N3	H43	1.006945
N3	C15	1.347368
N4	C20	1.319043
N5	C20	1.337291
N5	C17	1.322237
C6	H21	1.098394
C6	C8	1.524425
C6	C7	1.522457
C6	H22	1.093233
C7	H23	1.093918
C7	C9	1.533467
C7	H24	1.094267
C8	H25	1.094334
C8	H26	1.095118
C8	C10	1.525924
C9	H28	1.091540
C9	H27	1.095205
C9	C11	1.505311
C10	C12	1.524403
C10	H29	1.095720
C10	H30	1.094245
C11	C13	1.422076
C11	C15	1.384128
C12	H32	1.095752
C12	C14	1.523726
C12	H31	1.094667
C13	C16	1.508029
C14	H34	1.094363
C14	H33	1.094116
C14	C18	1.521723
C16	H35	1.095511
C16	H36	1.093740
C16	C19	1.518776
C18	H39	1.091075
C18	H38	1.090078
C18	H37	1.091267
C19	H40	1.087837
C19	H41	1.090070
C19	H42	1.088303
C20	H45	1.079529

Total SCF energy

	Value	Units
Total Energy	-860.51276210	Eh
Nuclear Repulsion	1583.72189330	Eh
Electronic Energy	-2444.23465540	Eh
One Electron Energy	-4309.06283382	Eh
Two Electron Energy	1864.82817842	Eh
Potential Energy	-1717.11010194	Eh
Kinetic Energy	856.59733983	Eh
Virial Ratio	2.00457090
Dispersion correction	-0.019124894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72492	-0.10747	0.61745
y	34.46769	-32.29345	2.17424
z	-9.32775	10.14373	0.81598
μ [Debye]			6.10793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.5127621	Eh
Final Single Point Energy	-860.531887
Nuclear Repulsion	1583.7218933	Eh
Dispersion correction	-0.019124894	Eh

Report data

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